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Kinetics-Guided Controlled Oligomeric Depolymerization of PET for Tailored High-Performance Polymer Upcycling 认领 引用
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作者 Ran Cui Jie Jiang +5 位作者 Chenyang Li Man Zhou Weizhong Zheng Shicheng Zhao Ling Zhao Zhenhao Xi 《Engineering》 SCIE EI CSCD 2026年第3期71-84,共14页
Growing concerns over polyethylene terephthalate(PET)waste have underscored the urgent necessity for scalable and sustainable recycling strategies.This study proposes a kinetics-guided depolymerization and repolymeriz... Growing concerns over polyethylene terephthalate(PET)waste have underscored the urgent necessity for scalable and sustainable recycling strategies.This study proposes a kinetics-guided depolymerization and repolymerization strategy to upcycle PET into high-performance thermoplastics.PET depolymerization was conducted using 1,4-cyclohexanedimethanol(CHDM)as both solvent and reagent,without external catalysts,leveraging the unique structure of CHDM to facilitate effective transesterification under mild conditions.A population balance equation-based kinetic model was employed to precisely control the oligomer molecular weight distribution.The depolymerization proceeded via a predominantly random chain scission mechanism with an activation energy of 76.08 kj·mol-1.The CHDMderived well-defined oligomers were directly repolymerized into recycled thermoplastic polyester elastomers and recycled glycol-modified PET,which achieved mechanical properties comparable to or surpassing those of commercial virgin materials.Furthermore,the kinetic model was validated in a 15 L reactor,demonstrating its efficacy in guiding scalable process design.By eliminating the esterification and pre-polycondensation steps,the process simplified operation and reduced energy consumption,aligning with existing polycondensation infrastructure.This catalyst-free streamlined route offers both molecular-level tunability and industrial scalability,representing a viable pathway for sustainable PET upcycling for a circular polymer economy. 展开更多
关键词 Depolymerization Kinetics Population balance equation PET upcycling Molecular weight distribution PET depolymerization kinetics PET waste recycling Sustainable recycling
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Recent Research Progress in Combustion Kinetics of Biomass-Derived Oxygenated Fuels 认领 引用
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作者 Xiao Liu Chung K.Law Bin Yang 《Engineering》 SCIE EI CSCD 2026年第4期60-81,共22页
Biofuels are promising alternatives to fossil fuels due to diminishing reserves and increasing environmental concerns.This review focuses on recent progress in understanding the combustion kinetics of oxygenated biofu... Biofuels are promising alternatives to fossil fuels due to diminishing reserves and increasing environmental concerns.This review focuses on recent progress in understanding the combustion kinetics of oxygenated biofuels derived from biomass.The review begins with fundamental concepts and research methodologies in reaction kinetics,intended as a primer for engineering researchers.Subsequently,kinetic studies from the past decade on typical oxygenated biofuels are summarized,including alcohols,fatty acid methyl esters(FAMEs),ketones,ethers,and carbonates.Emphasis is placed on the influence of different oxygenated functionalities and their positions within the molecule on combustion characteristics and reaction pathways.Distinct reaction patterns for each class are highlighted.Alcohols exhibit a characteristic unimolecular dehydration reaction.FAME kinetics are similar to long-chain hydrocarbons,with unsaturation significantly impacting low-temperature oxidation.Ketone oxidation is influenced by the formation of resonance-stabilized radicals,while straight-chain ethers demonstrate a unique double negative temperature coefficient(NTC)behavior.Carbonates,relevant to lithium-ion battery safety,have gained research attention and can undergo a distinctive reaction pathway identified as CO2elimination reaction.To advance predictive kinetic models for biomass-derived oxygenated fuels,several targeted research directions are essential.First,there is a critical need to expand experimental datasets that capture the combustion behavior of diverse oxygenated compounds,particularly under low-temperature conditions.This must be coupled with enhanced combustion diagnostics capable of resolving key reaction intermediates characteristic of oxygenated fuel oxidation.Second,detailed quantum chemical calculations and theoretical explorations of potential energy surfaces are required to accurately determine reaction rate parameters for oxygen-involved pathways,which are often determinant in fuel decomposition and pollutant formation.Finally,progress in model predictability will depend on the adoption of advanced computational methods,including automated mechanism generation for complex oxygenated structures,systematic optimization frameworks leveraging experimental data,and the incorporation of physics-informed artificial intelligence approaches tailored to oxygenated fuel chemistries. 展开更多
关键词 Biofuel Oxygenated fuels Combustion kinetics Gas-phase oxidation Detailed kinetic models
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Implicit unified gas kinetic particle method for steady-state solution of multiscale phonon transport 认领 引用 被引量：2
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作者 Hongyu Liu Xiaojian Yang +2 位作者 Chuang Zhang Xing Ji Kun Xu 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 2026年第2期496-510,共15页
This paper presents a highly efficient implicit unified gas-kinetic particle(IUGKP)method for obtaining steady-state solutions of multi-scale phonon transport.The method adapts and reinterprets the integral solution o... This paper presents a highly efficient implicit unified gas-kinetic particle(IUGKP)method for obtaining steady-state solutions of multi-scale phonon transport.The method adapts and reinterprets the integral solution of the Bhatnagar-Gross-Krook(BGK)equation for time-independent solutions.The distribution function at a given point is determined solely by the surrounding equilibrium states,where the corresponding macroscopic quantities are computed through a weighted sum of equilibrium distribution functions from neighboring spatial positions.From a particle perspective,changes in macroscopic quantities within a cell result from particle transport across cell interfaces.These particles are sampled according to the equilibrium state of their original cells,accounting for their mean free path as the traveling distance.The IUGKP method evolves the solution according to the physical relaxation time scale,achieving high efficiency in large Knudsen number regimes.To accelerate convergence for small Knudsen numbers,an inexact Newton iteration method is implemented,incorporating macroscopic equations for convergence acceleration in the near-diffusive limit.The method also addresses spatial-temporal inconsistency caused by relaxation time variations in physical space through the null-collision concept.Numerical tests demonstrate the method’s excellent performance in accelerating multi-scale phonon transport solutions,achieving speedups of one to two orders of magnitude.The IUGKP method proves to be an efficient and accurate computational tool for simulating multiscale non-equilibrium heat transfer,offering significant advantages over traditional methods in both numerical performance and physical applicability. 展开更多
关键词 Implicit gas kinetic particle method Phonon Boltzmann transport equation Multi-scale heat conduction Steady-state
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Effect of crystal morphology of nickel-rich cathode materials on electrochemical stability and ion transport kinetics of sulfide-based all-solid-state batteries 认领 引用 被引量：2
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作者 Shanyan Huang Bi Luo +8 位作者 Zixun Zhang Qi Wang Guihui Yu Xudong Bu Zheng Huang Xiaowei Wang Wei-Li Song Jiafeng Zhang Shuqiang Jiao 《Chinese Chemical Letters》 SCIE CAS CSCD 2026年第3期741-745,共5页
Nickel-rich layered oxides are considered highly promising cathode materials for all-solid-state batteries(ASSBs)due to their high theoretical specific capacity and energy density.In this study,a comparison between po... Nickel-rich layered oxides are considered highly promising cathode materials for all-solid-state batteries(ASSBs)due to their high theoretical specific capacity and energy density.In this study,a comparison between polycrystalline and single-crystalline cathode materials was conducted.It was found that,during the charging process,ion transport at the interface of polycrystalline cathodes is significantly influenced by phase transitions and side reactions with the electrolyte,resulting in an irreversible increase in impedance after cycling.Furthermore,the structural stability of the cathode material affects internal ion diffusion kinetics,thereby influencing its electrochemical performance.Unlike single-crystalline materials,ion migration in polycrystalline materials must traverse anisotropic grain boundaries,which,due to anisotropic lattice contraction,evolve into intergranular cracks,leading to reduced ion diffusion kinetics and degraded electrochemical performance.In contrast,single-crystalline cathodes exhibit more stable interfacial resistance and uniform ion transport during charging,ensuring structural stability over longterm cycling.Consequently,at a 0.5 C rate,the single-crystalline cathode maintains a specific capacity of143 m Ah/g after 500 cycles,with a capacity retention of 89.2%,while preserving its intact single-crystal morphology.This study provides valuable new insights into the localized lithium-ion transport behavior in single-crystalline and polycrystalline cathode materials for sulfide-based all-solid-state batteries. 展开更多
关键词 Nickel-rich cathode Sulfide-based solid electrolytes Single-crystalline materials Ion transport kinetics Solid-state batteries
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Kinetically controlled Np(Ⅵ)/Pu(Ⅳ) selective reduction by n-butyraldehyde 认领 引用 被引量：1
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作者 Xiaobo Li Qunyan Wu +3 位作者 Congzhi Wang Jianhui Lan Meng Zhang Weiqun Shi 《Chinese Chemical Letters》 SCIE CAS CSCD 2026年第2期430-436,共7页
The demand for 238Pu (nuclear battery heat source) drives the separation of its precursor,237Np,from spent nuclear fuel (SNF).However,the co-existence of multi-valence states (Ⅳ/Ⅴ/Ⅵ) of Np and similar redox b... The demand for 238Pu (nuclear battery heat source) drives the separation of its precursor,237Np,from spent nuclear fuel (SNF).However,the co-existence of multi-valence states (Ⅳ/Ⅴ/Ⅵ) of Np and similar redox behavior with Pu(Ⅳ) hinder the effective separation of Np.N-Butyraldehyde (n-C3H7CHO) selectively reduces Np(Ⅵ) to Np(Ⅴ) without reducing Pu(Ⅳ).Herein,we examined the reduction mechanisms of Np(Ⅵ) and Pu(Ⅳ) by n-C3H7CHO using relativistic density functional theory.Based on the results of the potential energy profiles,the reductions of both Np(Ⅵ) and Pu(Ⅳ) by n-C3H7CHO are thermodynamically feasible,whereas only the former is kinetically achievable.It uncovers that n-C3H7CHO can only reduce Np(Ⅵ) to Np(Ⅴ) owing to kinetically controlled selective reduction.The analyses of spin density and bond distance indicate that the reduction nature for the first Np(Ⅵ)/Pu(Ⅳ) belongs to hydrogen atom transfer,whereas that for the second one involves outer-sphere electron transfer.Localized molecular orbitals (LMOs) analysis discloses the bonding evolution during the reduction process of Np(Ⅵ)/Pu(Ⅳ).This study elucidates the reason behind the kinetically controlled selective reduction of Np(Ⅵ)/Pu(Ⅳ) by nC3H7CHO at the molecular level and offers in-depth perspectives on the isolation of specific metal ions from the view of kinetic control. 展开更多
关键词 Neptunium Plutonium Reduction Density functional theory Kinetic control
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Advanced isoconversional kinetic analysis of lepidolite sulfation product decomposition reactions for selectively extracting lithium 认领 引用 被引量：1
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作者 Yubo Liu Baozhong Ma +4 位作者 Jiahui Cheng Xiang Li Hui Yang Chengyan Wang Yongqiang Chen 《International Journal of Minerals,Metallurgy and Materials》 SCIE EI CAS CSCD 2026年第1期217-227,共11页
The sulfation and decomposition process has proven effective in selectively extracting lithium from lepidolite.It is essential to clarify the thermochemical behavior and kinetic parameters of decomposition reactions.A... The sulfation and decomposition process has proven effective in selectively extracting lithium from lepidolite.It is essential to clarify the thermochemical behavior and kinetic parameters of decomposition reactions.Accordingly,comprehensive kinetic study by employing thermalgravimetric analysis at various heating rates was presented in this paper.Two main weight loss regions were observed during heating.The initial region corresponded to the dehydration of crystal water,whereas the subsequent region with overlapping peaks involved complex decomposition reactions.The overlapping peaks were separated into two individual reaction peaks and the activation energy of each peak was calculated using isoconversional kinetics methods.The activation energy of peak 1 exhibited a continual increase as the reaction conversion progressed,while that of peak 2 steadily decreased.The optimal kinetic models,identified as belonging to the random nucleation and subsequent growth category,provided valuable insights into the mechanism of the decomposition reactions.Furthermore,the adjustment factor was introduced to reconstruct the kinetic mechanism models,and the reconstructed models described the kinetic mechanism model more accurately for the decomposition reactions.This study enhanced the understanding of the thermochemical behavior and kinetic parameters of the lepidolite sulfation product decomposition reactions,further providing theoretical basis for promoting the selective extraction of lithium. 展开更多
关键词 lithium lepidolite decomposition reactions kinetics isoconversional analysis
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Recovery of valuable metals from lepidolite by hydrochloric acid leaching and kinetics on dissolution of lithium 认领 引用 被引量：1
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作者 Song-lin LIU Jin-lian LIU +8 位作者 Xiao-peng SONG Zhou-lan YIN Xin-hai LI Zhi-xing WANG Hua-jun GUO Guo-chun YAN Qi-yang HU Xun-hui XIONG Jie-xi WANG 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2026年第3期974-987,共14页
The leaching process and kinetic behavior of lepidolite in hydrochloric acid were explored systematically.The influence of leaching conditions on the leaching efficiency of valuable metals in lepidolite was investigat... The leaching process and kinetic behavior of lepidolite in hydrochloric acid were explored systematically.The influence of leaching conditions on the leaching efficiency of valuable metals in lepidolite was investigated.Under optimized conditions,the leaching efficiencies of Li,K,Rb,Cs and Al are 92.02%,93.31%,88.59%,86.75%and 81.07%,respectively.Kinetics research results show that the leaching process conforms to the shrinking core model that is under the mixed control of chemical reaction and diffusion through the solid product layer.In addition,the contribution of solid product layer diffusion to the leaching gradually expands as the temperature rises,but it is still significantly less than the contribution of chemical reaction.Cost saving in the neutralizing agent and leaching processes makes hydrochloric acid an economical leaching agent for lepidolite.Finally,the Li2CO3 product with a purity of 99.89%was synthesized from the hydrochloric acid leachate. 展开更多
关键词 lepidolite lithium extraction hydrochloric acid leaching kinetics
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Lower limb joint kinetics during level walking in patients two years after anterior cruciate ligament reconstruction 认领 引用 被引量：1
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作者 Yiqun Lu Feng Zhao +6 位作者 Shengzheng Kuai Si Zhang Yuanyuan Yu Hongshi Huang Xi Gong Yingfang Ao Shuang Ren 《Sports Medicine and Health Science》 CAS CSCD 2026年第4期431-439,共9页
Gait asymmetries after anterior cruciate ligament reconstruction(ACLR)may lead to radiographic knee osteoarthritis(OA)and secondary injury.This study aimed to investigate three-dimensional(3D)lower limb joint kinetics... Gait asymmetries after anterior cruciate ligament reconstruction(ACLR)may lead to radiographic knee osteoarthritis(OA)and secondary injury.This study aimed to investigate three-dimensional(3D)lower limb joint kinetics using a multi-body dynamic analysis method based on a subject-specific musculoskeletal model during level walking 2 years after ACLR.A total of 23 patients(2 females and 21 males)2 years after ACLR were selected and underwent gait testing.3D motion joint reaction forces and the internal moments of the hip,knee,and ankle joints for the stance phase of each gait cycle were calculated by a musculoskeletal multibody dynamics model.In the hip and ankle joints,the peak of the first anteroposterior forces on the affected side were significantly smaller compared to the non-affected side(both p=0.04).The abduction(peak2:p=0.01)and the internal rotation moment(peak1:p=0.02;peak2:p=0.01)of the affected knee were significantly smaller than the non-affected side,but both of them did not reach the Minimal clinically important difference.The external rotation moment of the affected ankle moments was greater than the affected side(p<0.01).Two years after ACLR,there was no clinically significant kinetic abnormality in the affected knee joint,the kinetics of the hip and ankle joint were still abnormal,which may lead to the development of OA and secondary injury.Gait retraining should be used to improve the kinetics of the hip,knee,and ankle after ACLR. 展开更多
关键词 Anterior cruciate ligament Anterior cruciate ligament reconstruction Three-dimensional lower limb joint kinetics
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Effect of Pressure on the Kinetic Model of Hydrogenation Reactions Over NiMoS Catalysts 认领 引用
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作者 FU Xinyao LI Wenbo +6 位作者 WANG Zhongkun ZHAI Weiming ZHANG Chen ZHANG Wei LI Cuiqing LUO Yong LI Mingfeng 《石油学报（石油加工）》 EI CAS CSCD 北大核心 2026年第4期1160-1176,共17页
Kinetic modeling represents a fundamental approach for elucidating catalytic mechanisms and optimizing the design of hydrogenation reactors.In conventional Langmuir-Hinshelwood-Hougen-Watson(LHHW)kinetic models,kineti... Kinetic modeling represents a fundamental approach for elucidating catalytic mechanisms and optimizing the design of hydrogenation reactors.In conventional Langmuir-Hinshelwood-Hougen-Watson(LHHW)kinetic models,kinetic parameters described by the Arrhenius and van't Hoff equations,such as activation energy and adsorption enthalpy,are generally treated as pressureindependent constants.In this study,three gasoline-range olefinic and aromatic model compounds were selected to systematically investigate their hydrogenation kinetics over NiMoS catalysts.To investigate the regulatory effect of pressure on hydrogenation kinetics,modified formulations of the Arrhenius and van't Hoff equations were proposed and incorporated into the kinetic modeling of hydrogenation reactions of the selected model compounds.The results demonstrate that incorporating pressure in logarithmic form into the computational formulations of activation energy and adsorption enthalpy significantly enhances the fitting accuracy of the kinetic model and improves the reliability of the estimated parameters.Density functional theory(DFT)calculations were further employed to evaluate the adsorption energies of the model compounds on the NiMoS crystal surface.As the number of hydrogen atoms adsorbed on the catalyst surface increases from one to four,the adsorption energies of alkenes and aromatics decrease by 0.15 to 0.23 eV.These theoretical results show excellent agreement with the experimental observations. 展开更多
关键词 kinetics hydrogenation density functional theory(DFT) NiMoS catalyst Langmuir-Hinshelwood-Hougen-Watson(LHHW)kinetic model
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Thermal role and reaction kinetics of functional groups during coal smoldering at high temperatures:A case study of long-flame coal 认领 引用
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作者 Guangyu Bai Haihui Xin +7 位作者 Bekir Genc Xuyao Qi Wei Lu Jinhu Li Deming Wang Qiang Zeng Yi Yang Ze Zhang 《International Journal of Mining Science and Technology》 SCIE EI CAS CSCD 2026年第5期1079-1099,共21页
Understanding the microscopic reaction mechanisms of high-temperature smoldering combustion(SC)is essential for efficient fire management.This study adopted high-temperature in-situ FTIR and DSC techniques to investig... Understanding the microscopic reaction mechanisms of high-temperature smoldering combustion(SC)is essential for efficient fire management.This study adopted high-temperature in-situ FTIR and DSC techniques to investigate the real-time evolution laws of 11 typical functional groups and their correlation with heat release during SC of long-flame coal.The reaction kinetics mechanism of typical functional groups under time-scale effects(TSE)was revealed.The results demonstrated that reduced oxygen level(100%–21%,16%–1%)mainly affects coal combustion performance by restricting or delaying the rapid consumption of typical functional groups.Heat release restriction follows a two-stage linear model,with sensitivity to this limitation being about 21 times higher from 21%–3%to 3%–1%oxygen level.Aliphatic hydrocarbons at low temperatures and carboxyl/carbonyl groups at high temperatures exhibit the highest correlation degree with heat release.Aliphatic hydrocarbons determine the early-stage ignition capability of coal,while aromatic hydrocarbons(benzene rings)govern the burnout capability,and oxygen-containing functional groups dictate the burnout characteristics and maximum heat release intensity.The sensitivity to TSE follows the sequence:benzene rings≈oxygen-containing functional groups>aliphatic hydrocarbons>hydroxyl groups,and oxygen-limited conditions>normal oxygen conditions.Kinetic studies confirm that the activation energies under oxygen limited conditions(3%,50–100 kJ/mol)are lower than those under normal oxygen conditions(140–200 kJ/mol).An oxygen level of 3%can be adopted as a critical safety threshold for the on site sealing management of fire zones. 展开更多
关键词 Smoldering combustion In-situ FTIR Correlation degree Time-scale effects Kinetic
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Experimental and kinetic study on pyrolysis and combustion characteristics of sugar tar waste liquid(STWL):Effects of water contents and O2concentrations 认领 引用
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作者 Junwei Luo Long Yang +5 位作者 Zewu Zhang Feixiang Li Xiaojian Zha Qiaoyun Jiang Cong Luo Liqi Zhang 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2026年第2期59-70,共12页
In this study,the pyrolysis and combustion characteristics of sugar tar waste liquid(STWL)affected by different water contents and oxygen concentrations are studied by using a Thermogravimetric analysis,and the kineti... In this study,the pyrolysis and combustion characteristics of sugar tar waste liquid(STWL)affected by different water contents and oxygen concentrations are studied by using a Thermogravimetric analysis,and the kinetic parameters of the pyrolysis and combustion are obtained by the Coats-Redfern integral method.The results show that both the pyrolysis process and the combustion process of the STWLs are divided into two stages under the different water contents and oxygen concentrations.The low and high temperature ranges for pyrolysis and combustion process are below 420℃ and 420-500℃ and below 400℃ and 400500℃,respectively.As the water contents increase,the pyrolysis initial temperature Ti,p gradually decreases and the comprehensive pyrolysis characteristic index D also decreases for the pyrolysis process.The Ti,p increases from 224℃to 350℃,and the index D decreases from 3.30×10-4to 0.811×10-4% 3·min-2·℃-3.The combustion ignition temperature Ti,c increases and the comprehensive combustion characteristic index S decreases.When the oxygen concentration increases,the ignition temperature and the burnout temperature remain almost constant,with variations of 3.6%and 2.0%,respectively.Besides,the pyrolysis and combustion process of the STWL obeys the stochastic nucleation and subsequent growth model,i.e.,[-ln(1-α)]4.These results are expected to provide some valuable guidance for organic waste liquid incineration treatment. 展开更多
关键词 Organic waste liquid Incineration treatment Combustion characteristics Water and O2 content Kinetic analysis
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Precipitation of abundant nano-interfaces in Sc/In-doped Mg-Y-Zn alloy and the two-stage hydrogenation behavior:Enabling rapid reaction kinetics 认领 引用
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作者 Xin Ding Jiefei Ding +5 位作者 Jiaxin Zhang Shiyang Hu Wenchao Cao Shu Wang Yong Zhang Ruirun Chen 《Journal of Magnesium and Alloys》 SCIE EI CAS CSCD 2026年第6期90-99,共10页
Mg-Y-Zn hydrogen storage alloy has the advantages of high capacity and good oxidation resistance.To weaken the“blocking effect”of bulk MgH2for rapid hydrogen absorption and desorption,a novel Mg95Y2Sc1Zn1In1 allo... Mg-Y-Zn hydrogen storage alloy has the advantages of high capacity and good oxidation resistance.To weaken the“blocking effect”of bulk MgH2for rapid hydrogen absorption and desorption,a novel Mg95Y2Sc1Zn1In1 alloy withα-Mg phase,eutectic phase,and slight LPSO structure is designed.Its hydrogenation capacity is 5.97 wt.%at 350°C with dehydrogenation activation energy of 136.77 kJ·mol−1.With further annealing,abundant interfaces of nanophases are constructed,and an elevated hydrogenation capacity of 6.39 wt.%is reached with dehydrogenation activation energy reducing to 128.46 kJ·mol−1.The abundant nano-interfaces inα-Mg phase provide fast diffusion paths for H atoms and the hydrogenation process in the interior of particle is accelerated.Consequently,the increased hydrogenation capacity is resulted from rapid hydrogen absorption in Stage 1.Moreover,the nano-interfaces of multiphase are beneficial to the two-dimensional migration of Mg/MgH2interfaces,indicating extra energy is provided to accelerate the desorption of MgH2. 展开更多
关键词 Hydrogen storage Mg-based alloy Dehydrogenation kinetics Heat treatment Nanophase
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Thermodynamics-Driven Phase-Field Kinetics Simulation for Experiment-Validated Design of CoNi-Based Superalloys 认领 引用
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作者 Kun-Ning Niu Peng Sang +4 位作者 Zan Zhang Ye Shan Sheng-Long Wang Ya Liu Yong-Sheng Li 《Rare Metals》 SCIE EI CAS CSCD 2026年第1期744-759,共16页
Thermodynamic prediction-driven phase-field kinetic simulation,with experimental verification,is utilized to explore the highperformance cobalt-nickel based(CoNi-based) superalloys.The roles of aluminum(Al) in microst... Thermodynamic prediction-driven phase-field kinetic simulation,with experimental verification,is utilized to explore the highperformance cobalt-nickel based(CoNi-based) superalloys.The roles of aluminum(Al) in microstructural evolution and precipitation kinetics of ordered L12-γ' strengthened Co-Ni-xAl superalloys are revealed.The alloy containing 11 at% Al exhibits a low density of 8.124 g cm-3 and a superior Vickers hardness of 360 HV.The Al content influences the stability of the γ'phase,elemental partitioning,and lattice mismatch between γ/γ' phases.Thermodynamic calculations and experimental characterizations demonstrate that Al can elevate the γ' solvus temperature(Per 2 at% Al raises~100 K),enhance the partitioning of Ni and Al into the γ' phase,and enlarge the lattice mismatch between γ/γ' phases.Three distinct kinetic stages of γ'phase are revealed in this CoNi-based superalloy by phase-field simulation:initial nucleation and growth stage,growth stage,and steady-state coarsening stage as Al content increases from 11 at% to 15 at%,the γ' average radius is refined from 21.5 to15.1 nm,keeping a high γ' volume fraction of 70.6%,while enlarging the interfacial energy.Transmission electron microscopy(TEM),energy dispersive spectroscopy(EDS),and X-ray diffraction(XRD) confirm the coherence of the γ/γ' interface and the element distribution between γ/γ' phases.Furthermore,the phase-field simulation and experiments are consistent for the γ/γ'interface structure,element segregation,and coarsening kinetics.This study reveals that Al is a crucial factor in regulating the kinetics and microstructural stability of γ' phase,also demonstrating the effectiveness of phase-field-guided design in highperformance and low-density CoNi-based superalloys. 展开更多
关键词 CoNi-based superalloy kinetics morphology phase-field
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Polymer molecule as nucleating agent to modulate crystallization kinetics for efficient and stable organic solar cells 认领 引用
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作者 Xiaoyang Du Luye Cao +5 位作者 Jia Zhu Xinrui Li Hui Lin Gang Yang Caijun Zheng Silu Tao 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2026年第1期770-777,I0017,共8页
The crystallization and aggregation characteristics of the active layer components in organic solar cells(OSCs)are one of the core factors determining photovoltaic performance,influencing the entire process from light... The crystallization and aggregation characteristics of the active layer components in organic solar cells(OSCs)are one of the core factors determining photovoltaic performance,influencing the entire process from light absorption to charge separation,transport,and ultimately charge collection.Dynamic changes in crystallization and aggregation states can also disrupt the microstructure of the active layer,thus shortening the lifetime of the cell.In this study,a morphology modulation strategy is proposed to regulate the crystallization kinetics of non-fullerene acceptors by employing the polymer molecule PYIT as a nucleating agent.An appropriate amount of PYIT was first completely dissolved with the non-fullerene acceptor Y6 and left to stand for 24 h,followed by the fabrication of layer-by-layer processed OSCs.Experiments demonstrated that high crystallinity of PYIT allows it to act as a crystallization nucleus,promoting the crystallization,orientation consistency,and ordered stacking of the acceptor.These nanoscale structural optimizations facilitate efficient charge transport,enhance exciton dissociation efficiency,and suppress unfavorable energetic disorder.Consequently,not only was the power conversion efficiency(PCE)of D18-Cl/Y6-based layer-by-layer processed OSC increased from 18.08%to 19.13%,but the atmospheric stability and long-term lifetime of the OSCs were also significantly improved.Notably,this strategy is also applicable to indoor OSCs,and the PYIT-optimized device can achieve a PCE of 27.0%under 1000 lux light-emitting diode(LED,3200K)irradiation,which is superior to that of the control device(24.2%).This work develops a crystal engineering strategy that is able to simultaneously optimize the microscopic morphology and charge dynamics properties in OSCs,thereby achieving simultaneous improvement in efficiency and stability. 展开更多
关键词 Organic solar cells Layer-by-layer processing Nucleating agent Crystallization kinetics Stability
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Unified light-thermal-diffusion coupling multi-mechanism kinetic model for gas-solid photocatalytic CO2 reduction with experimental and simulation validation 认领 引用
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作者 Shicheng Liu Du Wen +5 位作者 Jing Xiang Ng Junbo Yu Xiangyu Chen Lehang Chen Qulan Zhou Na Li 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2026年第6期854-867,I0020,共14页
Photocatalytic CO2 reduction in gas–solid systems is a complex process that requires the integrated consideration of illumination,photocatalytic performance,and gas diffusion on the catalyst surface.Oversimplifica... Photocatalytic CO2 reduction in gas–solid systems is a complex process that requires the integrated consideration of illumination,photocatalytic performance,and gas diffusion on the catalyst surface.Oversimplification of these factors in existing computational fluid dynamics models severely compromises their predictive capability under realistic reaction conditions.To address this limitation,this study develops a multi-mechanism kinetic model that integrates photoexcitation,Arrhenius thermal activation,Langmuir adsorption saturation,and Thiele diffusion resistance within a unified kinetic expression.Model parameters were constrained and validated using a combination of first-principles calculations and multiscale optical,spectroscopic,adsorption,and transport measurements in a tree-shaped uniform-flow reactor.Photocatalytic experiments of four distinct catalysts are then used to validate the multi-mechanism kinetic model,with R2 above 0.98.Under model-derived conditions,the operation of the tree-shaped reactor achieve an optimal conversion rate of 116.7μmol g-1h-1.The model reliably predicts the experimental rates across a wide range of operating conditions.It also accurately captures the optimal space velocity range and the promotional effect of increasing temperature.This work offers a generalizable framework for the theoretical understanding,modelling,and scale-up of photocatalytic CO2 conversion systems. 展开更多
关键词 Photocatalytic CO2conversion Multi-mechanism kinetic model Density functional theory Experiment validation
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Bidirectionally Enhanced Reaction Kinetics in Vanadium Redox Flow Battery via Regulating Mixed-Valence States in Perovskite Electrodes 认领 引用
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作者 Yingqiao Jiang Ming Li +4 位作者 Jiaye Ye Lei Dai Haoran Jiang Ling Wang Zhangxing He 《Nano-Micro Letters》 SCIE EI CAS CSCD 2026年第7期396-409,共14页
Various metal oxide catalysts have been utilized to enhance the electrode reaction kinetics in vanadium redox flow battery(VRFB).However,the determining factor governing their catalysis is still insufficiently underst... Various metal oxide catalysts have been utilized to enhance the electrode reaction kinetics in vanadium redox flow battery(VRFB).However,the determining factor governing their catalysis is still insufficiently understood.Herein,selectively doping of Sr and Ce at La site of LaMnO3perovskite(LSMO and LCMO)was used to modulate chemical environments of Mn ion activity donors,thereby boosting vanadium redox reaction processes.Sr doping increases the valence state of Mn ions,making it easier for Mn ions to take an electron from the electrode and transfer it to V3+ions,which lowers the reaction energy barrier of V3+/V2+redox processes.Conversely,Ce doping decreases the Mn valence and increases the oxygen vacancies,boosting the charge transfer and mass transfer of VO2+/VO2+redox processes.Theoretical calculation further demonstrates that doping Sr and Ce enhances the vanadium ion’s ability for charge transfer and adsorption.Compared with pristine VRFB,the VRFB with LSMO-and LCMO-modified anode and cathode,respectively,exhibits an excellent energy efficiency(EE)of 67% at a high current density of 300 mA cm-2and an increased EE of 15%at 150 mA cm-2.This study is critical for promoting fundamental understanding and offering a design strategy for achieving superior-performance metal-based electrocatalysts in VRFB. 展开更多
关键词 Vanadium redox flow battery Perovskite Selective regulation Electronic structure Reaction kinetics
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Ab initio Chemical Kinetics of(2-Furyl)(hydroxy)methyl with O2 认领 引用
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作者 Lili Xing Jintao Cui +5 位作者 Qianhao Chen Liuchao Lian Huanhuan Wang Yunrui He Mengjie Liu Xuetao Wang 《Chinese Journal of Chemical Physics》 SCIE EI CAS CSCD 2026年第2期274-284,I0113-I0141,I0171,共11页
In this work,based on the ab initio method,the reaction mechanism of the low-temperature oxidation of 2-furfuryl alcohol(2FFOH)is stud-ied.(2-furyl)(hydroxy)methyl(furylCHOH,labeled as R)and O2were taken as the bim... In this work,based on the ab initio method,the reaction mechanism of the low-temperature oxidation of 2-furfuryl alcohol(2FFOH)is stud-ied.(2-furyl)(hydroxy)methyl(furylCHOH,labeled as R)and O2were taken as the bimolecular reac-tants,and the energy diagram was determined by a high-level quan-tum chemical method(CCSD(T)/CBS//M05-2X/jun-cc-pVTZ).The equilibrium geometry and vibrational frequencies of the reactants,intermediates,transition states,and products were determined by the M05-2X/jun-cc-pVTZ method.Then,the Rice-Ramsperger-Kassel-Marcus/Master equation method was used to calculate the temperature-and pressure-dependent rate coefficients.O2addition to furylCHOH needs to overcome energy barriers of 2.35-7.26 kcal/mol to generate three kinds of peroxide radicals,2-[(2-furyl)(hydroxy)methyl]dioxidanyl(RO2α),2-{2-[(Z)-hydrox-ymethylidene]-2,3-dihydro-3-furyl}dioxidanyl(RO2γ)and 2-{5-[(Z)-hydroxymethylidene]-2,5-dihydro-2-furyl}dioxidanyl(RO2ε).The calculation results show that peroxide RO2εis the main product when the reaction temperature does not exceed 800 K at 1 atm.Moreover,fur-fural(P21)and HO2become dominant when temperature is above 800 K at 1 atm,which are formed via concerted HO2elimination mechanism of three peroxides.The slow reaction rate of RO2α→INT1 via an intramolecular 1,5 H-shift indicates the trend of low oxidation reactivi-ty of 2FFOH. 展开更多
关键词 2-Furfuryl alcohol Oxidation Quantum chemical calculations Thermodynam-ics Reaction kinetics
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Degradation of tris-(2-chloroisopropyl)phosphate initiated by OH and ClO radicals in environment:Mechanisms,kinetics,toxicity and molecular design of substitutes 认领 引用
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作者 Fei Liu Chenggang Lu +1 位作者 Yizhen Tang Yaru Pan 《Journal of Environmental Sciences》 SCIE EI CAS CSCD 2026年第6期538-547,共10页
Organophosphorus flame retardants(OPFRs)are used widely in industry and chemicals.As one of the representative OPFRs,tris-(2-chloroisopropyl)phosphate(TCIPP)has been detected in the atmospheric and water environment.T... Organophosphorus flame retardants(OPFRs)are used widely in industry and chemicals.As one of the representative OPFRs,tris-(2-chloroisopropyl)phosphate(TCIPP)has been detected in the atmospheric and water environment.To remove from environment and reduce the harm to ecosystem,the degradation of TCIPP in the atmosphere and water was investigated using quantum chemical methods.Result showed that in the presence of OH radicals the dominant channel of TCIPP is the H-abstraction with barriers less than 25 kJ/mol in the atmosphere and 34 kJ/mol in water.Subsequent reactions of the main degradation products with NO and O2were revealed to assess the environmental chemistry of TCIPP.At 298 K,the total reaction rate constant for TCIPP with OH radicals is 5.07×10–10cm3/(molecule・s)in atmosphere and 3.03×109(M・s)-1in water,respectively.Therefore,the atmospheric lifetime was estimated to be 0.55 h,and the half-life in wastewater with advanced oxidation processes was estimated to be 0.23–2.29 s.The H-abstraction channels for TCIPP degradation initiated by ClO radicals were studied,as well.The energy barriers are much higher than those with OH radicals,indicating that OH radicals show stronger oxidation capacity than ClO radicals to TCIPP.The ecotoxicity simulation for three aquatic organisms indicates that the acute and chronic toxicity of TCIPP decreases during degradation.Finally,substitutes were designed by introducing nitrogen atoms into TCIPP,and the reaction mechanism and toxicity of the new molecules were predicted to assess its environmental effect. 展开更多
关键词 TCIPP Degradation Mechanism Kinetics Ecotoxicity
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The synthesis and evaluation of two new gas hydrate kinetic inhibitors 认领 引用
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作者 Huang Liu Minghao Liu +3 位作者 Jianfen Du Qingping Li Ping Guo Yanghui Liu 《Natural Gas Industry B》 2026年第2期228-238,共11页
Gas hydrate plugging is a common yet hazardous problem during oil and gas reservoir exploitation,compelling the petroleum industry to invest substantial resources annually in mitigation strategies.Two novel hydrate ki... Gas hydrate plugging is a common yet hazardous problem during oil and gas reservoir exploitation,compelling the petroleum industry to invest substantial resources annually in mitigation strategies.Two novel hydrate kinetic inhibitors(HKIs),a PVP derivative(PVP-DP)and a PVCap derivative(PVCap-DP),were synthesized and systematically evaluated.Structural characterization by FT-IR,NMR,and TG analyses confirmed increased molecular weights and the introduction of additional polar functional groups relative to the present polymers.In pure water at a subcooling temperature of 6.2 K and a concentration(Cp)of 1 wt%,the methane hydrate induction times(Ih)for PVP-DP and PVCap-DP were 358 min and 395 min,respectively.These values significantly exceed those observed in distilled water(23 min)and in systems containing commercial HKIs,such as PVP(138 min)and VC-713(272 min).Increasing Cp to 3 wt%further prolonged Ih to 911 min and 964 min,respectively.Even at a higher subcooling of 8.4 K,Ih remained considerable at 126 min and 158 min,demonstrating sustained inhibition under more severe thermodynamic driving forces.Synergistic effects were observed when HKIs(3 wt%)were combined with glycol(1 wt%),resulting in Ih values of 230 min and 268 min.Increasing the glycol concentration to 3 wt% maintained a strong inhibition performance,with Ih values of 211 min and 238 min even at a subcooling of 9 K.In addition,both derivatives exhibited effective inhibition in water/diesel emulsion systems.At 6.2 K subcooling,the PVP-DP(3 wt%)-water/diesel emulsion system achieved an Ih of 404 min,which was markedly longer than that of the uninhibited water/diesel emulsion(51 min),although the emulsion phase moderately reduced the inhibitor efficiency.Overall,PVP-DP and PVCap-DP demonstrate strong kinetic inhibition performance against the formation of natural gas hydrate in both aqueous and emulsion systems,indicating promising application potential in complex production environments. 展开更多
关键词 Hydrate kinetic inhibitors Subcooling Induction time Aqueous solution Water/diesel emulsion
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Comparative study of magnetic reduction-separation behavior and kinetics of refractory oolitic iron ore through coal-based versus gas-based reductive roasting 认领 引用
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作者 Ming-Xia Liu Hui-Min Zhang +4 位作者 Tie-Jun Chen Han-Quan Zhang Fan Yang Zhao-Hui Yao Man-Man Lu 《Journal of Iron and Steel Research International》 SCIE EI CSCD 2026年第4期438-450,共13页
A comparative study was conducted on the kinetics of coal-and gas-based magnetization roasting processes and the reduction-separation behavior for an oolitic hematite ore.The magnetization reduction rate of roasted or... A comparative study was conducted on the kinetics of coal-and gas-based magnetization roasting processes and the reduction-separation behavior for an oolitic hematite ore.The magnetization reduction rate of roasted ore reached 46.86%when roasting for 45 min under 750℃ with coal-to-ore ratio of 8%for coal-based system,an optimized concentrate with iron grade and recovery rate of 61.51%and 91.43%could be obtained;for gas-based system,the magnetization rate was 44.34%,and the iron grade and recovery rate reached 58.09% and 94.30% under the optimized roasting temperature of 650℃ for 60 min with CO proportion of 30%.Microscopic morphology analyses indicated that the transformation process for both systems was in accordance with the unreacted-core shrinking model.Artificial magnetite was generated layer-by-layer,and the inside oolitic cores were difficult to fully magnetize.Kinetic studies showed that the magnetization reduction process mainly fitted the internal-diffusion-control and chemical-reaction-control model,respectively,for coal-and gas-based systems,with activation energy of 127.80 and 36.68 kJ/mol,indicating that the gas-based system was significantly lower than that of the coal-based system. 展开更多
关键词 Oolitic hematite Magnetization roasting Magnetic reduction rate Kinetics
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